[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate

C18H18O7 — CID 59106375

IUPAC[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate
SMILESCC(=O)O[C@H]1CC(Oc2ccc3ccc(=O)oc3c2)C[C@@H]1OC(C)=O
InChIInChI=1S/C18H18O7/c1-10(19)22-16-8-14(9-17(16)23-11(2)20)24-13-5-3-12-4-6-18(21)25-15(12)7-13/h3-7,14,16-17H,8-9H2,1-2H3/t16-,17-/m0/s1
InChIKeyOZGCXIIOQQMAFU-IRXDYDNUSA-N
MW346.34 g/mol
LogP2.20
Rot. Bonds4

About [(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate

[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate (PubChem CID 59106375) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is [(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate
PubChem CID59106375
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate
SMILESCC(=O)O[C@H]1CC(Oc2ccc3ccc(=O)oc3c2)C[C@@H]1OC(C)=O
InChIInChI=1S/C18H18O7/c1-10(19)22-16-8-14(9-17(16)23-11(2)20)24-13-5-3-12-4-6-18(21)25-15(12)7-13/h3-7,14,16-17H,8-9H2,1-2H3/t16-,17-/m0/s1
InChIKeyOZGCXIIOQQMAFU-IRXDYDNUSA-N
XLogP2.20
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one
CID 25058418
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride
CID 25058417
7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride
CID 87315248
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 11072558
7-piperidin-3-yloxychromen-2-one
CID 46735671
1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone
CID 146521573
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
[(2S,4aR,5R,6S,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 11908388
potassium (2-oxochromen-7-yl) sulfate
CID 46781774
7-prop-1-ynoxychromen-2-one
CID 125495534
(2-oxochromen-7-yl) hypoiodite
CID 138751183
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate?
The IUPAC name of [(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate (CID 59106375) is [(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate.
What is the SMILES notation for [(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate?
The canonical SMILES for [(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate is CC(=O)O[C@H]1CC(Oc2ccc3ccc(=O)oc3c2)C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate?
The InChIKey is OZGCXIIOQQMAFU-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H18O7/c1-10(19)22-16-8-14(9-17(16)23-11(2)20)24-13-5-3-12-4-6-18(21)25-15(12)7-13/h3-7,14,16-17H,8-9H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate?
[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate has a molecular weight of 346.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate is sourced from PubChem (CID 59106375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).